2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one

C14H19ClN2OS — CID 119417993

IUPAC2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one
SMILESCC(Sc1ccccc1Cl)C(=O)N1CCCNCC1
InChIInChI=1S/C14H19ClN2OS/c1-11(19-13-6-3-2-5-12(13)15)14(18)17-9-4-7-16-8-10-17/h2-3,5-6,11,16H,4,7-10H2,1H3
InChIKeyAZAVKICGAULEKK-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.64
Rot. Bonds3

About 2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one

2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one (PubChem CID 119417993) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one
PubChem CID119417993
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one
SMILESCC(Sc1ccccc1Cl)C(=O)N1CCCNCC1
InChIInChI=1S/C14H19ClN2OS/c1-11(19-13-6-3-2-5-12(13)15)14(18)17-9-4-7-16-8-10-17/h2-3,5-6,11,16H,4,7-10H2,1H3
InChIKeyAZAVKICGAULEKK-UHFFFAOYSA-N
XLogP2.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one
CID 119376277
(2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one
CID 99707450
2-(2-chlorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 55832752
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
2-(4-amino-2-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 43305442
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258110
2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730039
1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride
CID 119418324
2,3-dichloro-N-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]benzamide
CID 119418007
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one (CID 119417993) is 2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one is CC(Sc1ccccc1Cl)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one?
The InChIKey is AZAVKICGAULEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-11(19-13-6-3-2-5-12(13)15)14(18)17-9-4-7-16-8-10-17/h2-3,5-6,11,16H,4,7-10H2,1H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one?
2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one has a molecular weight of 298.84 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 119417993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).